2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid

C16H15N3O2 — CID 780937

IUPAC2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid
SMILES[H]/N=c1\n(CC(=O)O)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C16H15N3O2/c17-16-18(10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)19(16)11-15(20)21/h1-9,17H,10-11H2,(H,20,21)/b17-16-
InChIKeyGIDZNHVCAQXMGZ-MSUUIHNZSA-N
MW281.31 g/mol
LogP2.06
Rot. Bonds4

About 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid

2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid (PubChem CID 780937) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid
PubChem CID780937
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid
SMILES[H]/N=c1\n(CC(=O)O)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C16H15N3O2/c17-16-18(10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)19(16)11-15(20)21/h1-9,17H,10-11H2,(H,20,21)/b17-16-
InChIKeyGIDZNHVCAQXMGZ-MSUUIHNZSA-N
XLogP2.06
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-benzyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 6472386
N-benzyl-2-[3-[2-(benzylamino)-2-oxoethyl]-2-iminobenzimidazol-1-yl]acetamide
CID 53376045
9-benzyl-3H-imidazo[1,2-a]benzimidazol-2(9H)-one
CID 752578
1,3-Dibenzylbenzimidazol-2-imine
CID 827991
ethyl 2-(3-(2-fluorobenzyl)-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetate hydrochloride
CID 2931205
methyl 2-(3-ethyl-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetate hydrobromide
CID 6602702
2-(3-Benzyl-2-imino-2,3-dihydro-benzoimidazol-1-yl)-ethanol
CID 6603635
2-(10-Benzyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid
CID 9975154
(3-Allyl-2-imino-2,3-dihydro-benzoimidazol-1-yl)-acetic acid methyl ester
CID 2859648
(2-Imino-3-methyl-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 590229
2-(3-(2-chlorobenzyl)-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetic acid hydrobromide
CID 2868561
Ethyl 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetate;hydrobromide
CID 6603532

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid?
The IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid (CID 780937) is 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid is [H]/N=c1\n(CC(=O)O)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid?
The InChIKey is GIDZNHVCAQXMGZ-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-16-18(10-12-6-2-1-3-7-12)13-8-4-5-9-14(13)19(16)11-15(20)21/h1-9,17H,10-11H2,(H,20,21)/b17-16-.
What are the key properties of 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid?
2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid has a molecular weight of 281.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-iminobenzimidazol-1-yl)acetic acid is sourced from PubChem (CID 780937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).